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BioLiP

PDB CCD ID: 09Q
Number of entries in BioLiP: 26
Chemical formula: C16 H19 N3
InChI: InChI=1S/C16H19N3/c1-2-5-14(6-3-1)15-11-16(13-18-12-15)19-9-4-7-17-8-10-19/h1-3,5-6,11-13,17H,4,7-10H2
InChIKey: YAWZOEAWIFAGIV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc(cc1)c2cc(cnc2)N3CCCNCC3
ACDLabs 12.01n2cc(cc(c1ccccc1)c2)N3CCCNCC3
CACTVS 3.370C1CNCCN(C1)c2cncc(c2)c3ccccc3
Name:1-(5-phenylpyridin-3-yl)-1,4-diazepane
ChEMBL: CHEMBL303889
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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